Structure of PDB 6jz7 Chain A Binding Site BS01

Receptor Information
>6jz7 Chain A (length=571) Species: 33038 (Mediterraneibacter gnavus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEYSELYPIQNEYRMMQSLDGMWKFQFDPEEIGKKSGWENGLPAPVSMPV
PSSFADFFTDHKERDYCGDFWYETEFYLPAEWRNKKIWLRFGSITHRGTV
YCNGMEITSHEGGFLPVLADISTVAKPGQVNQVVVKINNELNETSLPCGA
TKILNNGRKLAKPYFDFFNYSGLQRSVWVIALPEESVKDYSVDYELCGTD
ALVKYEVVTTGEHPVIVRLLDAEGELVAETEGKEGILQVANARLWEVRNA
YLYQIVILITDGNGVLDEYREKIGIRTVRIEGTKILLNDRPVYLKGFGKH
EDFPILGRGFHWGIVKRDFECLKWTNANCFRTSHYPYAEEWYQFADEEGF
LIIDEVPAVGMMALTVPELLKSHIADTEEMITRDKNHPSVIAWSLFNEPE
TITDYAYEYFKEVFAAAETYDFQSRPMTGAFEKNKCYPLCDFICLNRYYG
WYISGGPEIEEAEELFRDEMDRWKAKELNVPFVFTEFGTDTMAGLHKLPS
IMWSEEYQKEYLEMNFRVFDSYEFVQGELAWNFADFQTTEGIMRVDGNHK
GVFTRDRQPKAAAVVFKDRWE
Ligand information
Ligand IDCKU
InChIInChI=1S/C9H17NO4/c1-2-3-10-4-6(9(13)14)8(12)7(11)5-10/h6-8,11-12H,2-5H2,1H3,(H,13,14)/t6-,7+,8+/m0/s1
InChIKeyRNWXBQBXRPVHBZ-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCN1C[C@@H]([C@H]([C@@H](C1)O)O)C(=O)O
OpenEye OEToolkits 2.0.7CCCN1CC(C(C(C1)O)O)C(=O)O
CACTVS 3.385CCCN1C[CH](O)[CH](O)[CH](C1)C(O)=O
CACTVS 3.385CCCN1C[C@@H](O)[C@H](O)[C@H](C1)C(O)=O
FormulaC9 H17 N O4
Name(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-1-propyl-piperidine-3-carboxylic acid
ChEMBLCHEMBL4441158
DrugBank
ZINC
PDB chain6jz7 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6jz7 Substituent Position of Iminocyclitols Determines the Potency and Selectivity for Gut Microbial Xenobiotic-Reactivating Enzymes.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		D167 H335 Y474 Y478 E512 W557 R570 N574 K576
Binding residue
(residue number reindexed from 1)		D166 H334 Y448 Y452 E486 W531 R544 N548 K550
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.31: beta-glucuronidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004565 beta-galactosidase activity
GO:0004566 beta-glucuronidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6jz7, PDBe:6jz7, PDBj:6jz7
PDBsum6jz7
PubMed32105467
UniProtQ6W7J7

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